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BaCa2U2Cu2PtO10

Alexandria ALEX

Alex-ID: agm010355774 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaCa2U2Cu2PtO10
Alex-ID
agm010355774
Elements
6
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.45
ų
Cell a
7.2479
Å
Cell b
7.2479
Å
Cell c
7.1253
Å
α angle
80.38
°
β angle
80.38
°
γ angle
45.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2U2Cu2PtO10
Ba
1.00 · 5.6%
Ca
2.00 · 11.1%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
Pt
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3452
eV/atom
Formation energy
-2.6161
eV/atom
Corrected total energy
-139.5831
eV
Raw total energy
-132.5602
eV

Electronic Structure

Indirect band gap
0.3294
eV
Direct band gap
0.3457
eV
DOS at Fermi level
2.7121
Total magnetisation
2.0063
μB

Additional Information

Prototype ID

ABC2D2E2F10_6_spg12

Decomposition

BaUO4 Ca3UO6 CuO CaUO4 CuPt

Computed at

2024-06-24 11:33:39.611672

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010355774).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010355774
data_agm010355774
_cell_length_a     7.24790
_cell_length_b     7.24790
_cell_length_c     7.12531
_cell_angle_alpha  80.37919
_cell_angle_beta   80.37919
_cell_angle_gamma  45.92507
_cell_volume       264.44727
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.61642 0.61642 0.01333 1.00000
  Ca2 Ca 0.38358 0.38358 0.98667 1.00000
  U1 U 0.19587 0.19587 0.66342 1.00000
  U2 U 0.80413 0.80413 0.33658 1.00000
  Cu1 Cu 0.16646 0.16646 0.20482 1.00000
  Cu2 Cu 0.83354 0.83354 0.79518 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81708 0.30946 0.79874 1.00000
  O2 O 0.18292 0.69054 0.20126 1.00000
  O3 O 0.69054 0.18292 0.20126 1.00000
  O4 O 0.30946 0.81708 0.79874 1.00000
  O5 O 0.22498 0.22498 0.94092 1.00000
  O6 O 0.77502 0.77502 0.05908 1.00000
  O7 O 0.07450 0.57173 0.60295 1.00000
  O8 O 0.92550 0.42827 0.39705 1.00000
  O9 O 0.42827 0.92550 0.39705 1.00000
  O10 O 0.57173 0.07450 0.60295 1.00000
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